[ase-users] Is the VASP PSTRESS keyword missing in ASE?

[Martin Rahm]

Thank you kindly for the quick replies,

Martin


On Tue, May 6, 2014 at 6:58 AM, Jonas Björk <jonbj at ifm.liu.se> wrote:

> Hi,
>
> I've added support for PSTRESS to the VASP calculator. Please report if
> other INCAR parameters are not supported.
>
> Best wishes,
> Jonas
>
> ------------------------------
> Jonas Björk, PhD
> The Department of Physics, Chemistry and Biology (IFM)
> Linköping University
> 581 83 Linköping, Sweden
>
> Phone: +46 13 282 561
> Email: jonbj at ifm.liu.se
> Web: http://cms.ifm.liu.se/theomod/compphys/jonbj.xml
> ------------------------------
>
> On May 6, 2014, at 12:46 PM, Morten Nagel wrote:
>
> > Hi Martin,
> >
> > the Vasp ASE calculator only supports the most common/not all INCAR
> > keywords.  To circumvent this limitation you would have to manipulate
> > the calculator object directly.  In it all parameters are stored in
> > different python dictionaries depending on their type.  I attach a
> > simple functions, which works for simple keywords like PSTRESS or
> > NCORE.
> >
> > Be warned that by using it you are abolishing the input validation of
> > ASE! Vasp will fail due to some typing error or other small mistake.
> >
> > BR
> > - Morten
> >
> >
> >
> > On Mon, 2014-05-05 at 16:08 -0400, Martin Rahm wrote:
> >> Dear ASE users,
> >>
> >>
> >> I want to use ASE to setup VASP calculations under pressure.
> >> Unfortunately it would seem like
> >> the VASP PSTRESS keyword necessary is not recognized by ase. This is
> >> quite surprising. Have I done something wrong, or is there any way
> >> around this?
> >>
> >>
> >> My input includes
> >>
> >>
> >> calc=Vasp(prec = 'Accurate',
> >>          xc = 'PBE',
> >>          encut = 600,
> >>          ediff = 1E-4,
> >>          ibrion = 2,
> >>          isif = 3,
> >>          nsw = 100,
> >>          ismear=1,
> >>          sigma=0.2,
> >>          potim=0.1,
> >>          lwave=False,
> >>          lcharg=False,
> >>          ediffg=0.0001,
> >>          pstress=500,
> >>          kpts = (10,10,10))
> >>
> >>
> >>
> >>
> >> which results in the following error:
> >>
> >>
> >> Traceback (most recent call last):
> >>  File "./test.py", line 31, in <module>
> >>    kpts = (10,10,10))
> >>  File "/usr/lib/python2.6/site-packages/ase/calculators/vasp.py",
> >> line 297, in __init__
> >>    self.set(**kwargs)
> >>  File "/usr/lib/python2.6/site-packages/ase/calculators/vasp.py",
> >> line 320, in set
> >>    raise TypeError('Parameter not defined: ' + key)
> >> TypeError: Parameter not defined: pstress
> >>
> >>
> >> Thankful for any help.
> >>
> >>
> >>
> >> Regards,
> >> Martin
> >>
> >>
> >>
> >>
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> > <unsupported_vasp.py>_______________________________________________
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